The ELBA Force Field for Coarse-Grain Modeling of Lipid Membranes

por Orsi, Mario, Essex, Jonathan W.
Publicado 2011

All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5

por Genheden, Samuel, Essex, Jonathan W.
Publicado 2016

Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field

por Mohamed, Noor Asidah, Bradshaw, Richard T., Essex, Jonathan W.
Publicado 2016

The assessment of computationally derived protein ensembles in protein-ligand docking

por Sander, Barbara, Korb, Oliver, Cole, Jason, Essex, Jonathan W
Publicado 2012

How to pick a winning team: approaches towards the selection of computationally derived protein structures for ensemble-based virtual screening

por Sander, Barbara, Korb, Oliver, Cole, Jason, Essex, Jonathan W
Publicado 2013

The automated optimisation of a coarse-grained force field using free energy data

por Caceres-Delpiano, Javier, Wang, Lee-Ping, Essex, Jonathan W.
Publicado 2021

Prediction of the Closed Conformation and Insights into the Mechanism of the Membrane Enzyme LpxR

por Saunders, Graham M., Bruce Macdonald, Hannah E., Essex, Jonathan W., Khalid, Syma
Publicado 2018

Enhancing Ligand and Protein Sampling Using Sequential Monte Carlo

por Suruzhon, Miroslav, Bodnarchuk, Michael S., Ciancetta, Antonella, Wall, Ian D., Essex, Jonathan W.
Publicado 2022

Ligand Binding Free Energies with Adaptive Water Networks: Two-Dimensional Grand Canonical Alchemical Perturbations

por Bruce Macdonald, Hannah E., Cave-Ayland, Christopher, Ross, Gregory A., Essex, Jonathan W.
Publicado 2018

Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks

por Ekberg, Vilhelm, Samways, Marley L., Misini Ignjatović, Majda, Essex, Jonathan W., Ryde, Ulf
Publicado 2022

Water Networks in Complexes between Proteins and FDA-Approved Drugs

por Samways, Marley L., Bruce Macdonald, Hannah E., Taylor, Richard D., Essex, Jonathan W.
Publicado 2022

Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo

por Melling, Oliver J., Samways, Marley L., Ge, Yunhui, Mobley, David L., Essex, Jonathan W.
Publicado 2023

Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins

por Morado, João, Mortenson, Paul N., Nissink, J. Willem M., Essex, Jonathan W., Skylaris, Chris-Kriton
Publicado 2023

Higher Affinity Antibodies Bind With Lower Hydration and Flexibility in Large Scale Simulations

por Wong, Mabel T. Y., Kelm, Sebastian, Liu, Xiaofeng, Taylor, Richard D., Baker, Terry, Essex, Jonathan W.
Publicado 2022

Corrigendum: Higher Affinity Antibodies Bind With Lower Hydration and Flexibility in Large Scale Simulations

por Wong, Mabel T. Y., Kelm, Sebastian, Liu, Xiaofeng, Taylor, Richard D., Baker, Terry, Essex, Jonathan W.
Publicado 2022

Optimal Probe Length Varies for Targets with High Sequence Variation: Implications for Probe Library Design for Resequencing Highly Variable Genes

por Haslam, Niall J., Whiteford, Nava E., Weber, Gerald, Prügel-Bennett, Adam, Essex, Jonathan W., Neylon, Cameron
Publicado 2008

Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo

por Ross, Gregory A., Bruce Macdonald, Hannah E., Cave-Ayland, Christopher, Cabedo Martinez, Ana I., Essex, Jonathan W.
Publicado 2017

An analysis of the feasibility of short read sequencing

por Whiteford, Nava, Haslam, Niall, Weber, Gerald, Prügel-Bennett, Adam, Essex, Jonathan W., Roach, Peter L., Bradley, Mark, Neylon, Cameron
Publicado 2005

Evaluating Anti-CD32b F(ab) Conformation Using Molecular Dynamics and Small-Angle X-Ray Scattering

por Sutton, Emma J., Bradshaw, Richard T., Orr, Christian M., Frendéus, Bjorn, Larsson, Gunilla, Teige, Ingrid, Cragg, Mark S., Tews, Ivo, Essex, Jonathan W.
Publicado 2018

How well does molecular simulation reproduce environment-specific conformations of the intrinsically disordered peptides PLP, TP2 and ONEG?

por Reid, Lauren M., Guzzetti, Ileana, Svensson, Tor, Carlsson, Anna-Carin, Su, Wu, Leek, Tomas, von Sydow, Lena, Czechtizky, Werngard, Miljak, Marija, Verma, Chandra, De Maria, Leonardo, Essex, Jonathan W.
Publicado 2022